[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol

C12H22O2S2 — CID 106497639

IUPAC[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol
SMILESSCC1(CSCC2CCCO2)CCOCC1
InChIInChI=1S/C12H22O2S2/c15-9-12(3-6-13-7-4-12)10-16-8-11-2-1-5-14-11/h11,15H,1-10H2
InChIKeyWZEODNXCJCFVNE-UHFFFAOYSA-N
MW262.44 g/mol
LogP2.63
Rot. Bonds5

About [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol

[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol (PubChem CID 106497639) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol
PubChem CID106497639
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol
SMILESSCC1(CSCC2CCCO2)CCOCC1
InChIInChI=1S/C12H22O2S2/c15-9-12(3-6-13-7-4-12)10-16-8-11-2-1-5-14-11/h11,15H,1-10H2
InChIKeyWZEODNXCJCFVNE-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Oxa-8-thiaspiro[4.5]decane
CID 118210553
8-Oxa-2-thiaspiro[4.5]decane
CID 118210637
[4-(Cyclopentylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80032297
[4-(Oxan-4-ylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80033345
2-Ethyl-2-(oxan-4-ylsulfanylmethyl)butane-1-thiol
CID 80033527
[4-(Tert-butylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80039890
[4-(Butan-2-ylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80040009
[4-(Butylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80040282
[4-(3-Methoxypropylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80040544
[4-(2-Methoxyethylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80040703
[4-(Propylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80041055
[4-(Ethylsulfanylmethyl)oxan-4-yl]methanethiol
CID 80041059

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol?
The IUPAC name of [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol (CID 106497639) is [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol.
What is the SMILES notation for [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol?
The canonical SMILES for [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol is SCC1(CSCC2CCCO2)CCOCC1.
What is the InChIKey of [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol?
The InChIKey is WZEODNXCJCFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c15-9-12(3-6-13-7-4-12)10-16-8-11-2-1-5-14-11/h11,15H,1-10H2.
What are the key properties of [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol?
[4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol has a molecular weight of 262.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol is sourced from PubChem (CID 106497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).